Information card for entry 4127319

Structure parameters

• Formula: C47 H27 B Cu F20 N6 O3
• Calculated formula: C47 H27 B Cu F20 N6 O3
• SMILES: [Cu]123([n]4ccccc4C[N]1(Cc1cccc[n]21)Cc1cccc([n]31)NC(=O)C(C)(C)C)ON=O.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Copper(I) Complex Mediated Nitric Oxide Reductive Coupling: Ligand Hydrogen Bonding Derived Proton Transfer Promotes N₂O_(g) Release.
• Authors of publication: Wijeratne, Gayan B.; Bhadra, Mayukh; Siegler, Maxime A.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 12.9025 ± 0.0003 Å
• b: 14.0738 ± 0.0003 Å
• c: 14.2648 ± 0.0004 Å
• α: 112.444 ± 0.002°
• β: 100.148 ± 0.002°
• γ: 97.126 ± 0.002°
• Cell volume: 2303.95 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No